N-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide

C18H25F3N2O4S — CID 90142373

IUPACN-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](c1ccc(CNCC2COCC(C3CC3)O2)cc1)C(F)(F)F
InChIInChI=1S/C18H25F3N2O4S/c1-28(24,25)23-17(18(19,20)21)14-4-2-12(3-5-14)8-22-9-15-10-26-11-16(27-15)13-6-7-13/h2-5,13,15-17,22-23H,6-11H2,1H3/t15?,16?,17-/m0/s1
InChIKeyLOLRYKZLKRFYOU-JCYILVPMSA-N
MW422.47 g/mol
LogP2.12
Rot. Bonds8

About N-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide

N-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide (PubChem CID 90142373) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide
PubChem CID90142373
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC NameN-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](c1ccc(CNCC2COCC(C3CC3)O2)cc1)C(F)(F)F
InChIInChI=1S/C18H25F3N2O4S/c1-28(24,25)23-17(18(19,20)21)14-4-2-12(3-5-14)8-22-9-15-10-26-11-16(27-15)13-6-7-13/h2-5,13,15-17,22-23H,6-11H2,1H3/t15?,16?,17-/m0/s1
InChIKeyLOLRYKZLKRFYOU-JCYILVPMSA-N
XLogP2.12
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide (CID 90142373) is N-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide is CS(=O)(=O)N[C@@H](c1ccc(CNCC2COCC(C3CC3)O2)cc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide?
The InChIKey is LOLRYKZLKRFYOU-JCYILVPMSA-N. The full InChI is InChI=1S/C18H25F3N2O4S/c1-28(24,25)23-17(18(19,20)21)14-4-2-12(3-5-14)8-22-9-15-10-26-11-16(27-15)13-6-7-13/h2-5,13,15-17,22-23H,6-11H2,1H3/t15?,16?,17-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide?
N-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide has a molecular weight of 422.47 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[(6-cyclopropyl-1,4-dioxan-2-yl)methylamino]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide is sourced from PubChem (CID 90142373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).